[(3R,4R)-4-[({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 592303
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: c1(c(cc(cc1OC)CNC[C@@H]1[C@H](CNC1)CO)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1OC)CNC[C@H]1CNC[C@@H]1CO
• InChI: InChI=1S/C17H25ClN2O3/c1-3-4-23-17-15(18)5-12(6-16(17)22-2)7-19-8-13-9-20-10-14(13)11-21/h3,5-6,13-14,19-21H,1,4,7-11H2,2H3/t13-,14+/m0/s1
• InChIKey: AYEKCZKTPYPHJA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[({[3-chloro-5-methoxy-4-(prop-2-en-1-yloxy)phenyl]methyl}amino)methyl]pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-4-({[4-(allyloxy)-3-chloro-5-methoxybenzyl]amino}methyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4187
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.2670507
• LogD (pH = 7.4): -2.3953133
• Log P: 1.2227446
• 摩尔折射率: 92.776 cm^3
• 极化性: 36.530994 Å^3
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.21
• LOG S: -1.71
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 9